[(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate

C31H54N2O10 — CID 91281415

About [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate

[(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate (PubChem CID 91281415) has the molecular formula C31H54N2O10 and a molecular weight of 614.78 g/mol. Its IUPAC name is [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate.

Molecular Properties

• Compound Name: [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate
• PubChem CID: 91281415
• Molecular Formula: C31H54N2O10
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.38
• IUPAC Name: [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate
• SMILES: CCCCCCCCCCCOCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C=O)C(=O)NC1
• InChI: InChI=1S/C31H54N2O10/c1-5-6-7-8-9-10-11-12-13-18-42-20-25(36)43-22-14-15-23(29(39)32-19-22)33-30(40)28(41-4)27(38)26(37)24(35)16-17-31(2,3)21-34/h16-17,21-24,26-28,35,37-38H,5-15,18-20H2,1-4H3,(H,32,39)(H,33,40)/t22-,23+,24-,26+,27-,28-/m1/s1
• InChIKey: XUXDWVMBDXPQQV-NTMCHXKISA-N
• XLogP: 1.72
• TPSA: 180.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate?

The IUPAC name of [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate (CID 91281415) is [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate.

What is the SMILES notation for [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate?

The canonical SMILES for [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate is CCCCCCCCCCCOCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C=O)C(=O)NC1.

What is the InChIKey of [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate?

The InChIKey is XUXDWVMBDXPQQV-NTMCHXKISA-N. The full InChI is InChI=1S/C31H54N2O10/c1-5-6-7-8-9-10-11-12-13-18-42-20-25(36)43-22-14-15-23(29(39)32-19-22)33-30(40)28(41-4)27(38)26(37)24(35)16-17-31(2,3)21-34/h16-17,21-24,26-28,35,37-38H,5-15,18-20H2,1-4H3,(H,32,39)(H,33,40)/t22-,23+,24-,26+,27-,28-/m1/s1.

What are the key properties of [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate?

[(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate has a molecular weight of 614.78 g/mol, XLogP of 1.72, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate is sourced from PubChem (CID 91281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).